CID 9888107

158493-17-5

Structural Information

Molecular Formula
C28H49NO
SMILES
C[C@H]1C[C@@H]2[C@](CCC(=O)N2C)([C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)[C@H](C)CCCC(C)C)C
InChI
InChI=1S/C28H49NO/c1-18(2)9-8-10-19(3)21-11-12-22-26-20(4)17-24-28(6,16-14-25(30)29(24)7)23(26)13-15-27(21,22)5/h18-24,26H,8-17H2,1-7H3/t19-,20+,21-,22+,23+,24-,26+,27-,28-/m1/s1
InChIKey
XUTZDXHKQDPUMA-MVJJLJOTSA-N
Compound name
(1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,6,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

264
Patents

415.3814 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.38868 212.2
[M+Na]+ 438.37062 219.4
[M+NH4]+ 433.41522 223.2
[M+K]+ 454.34456 209.5
[M-H]- 414.37412 214.0
[M+Na-2H]- 436.35607 211.0
[M]+ 415.38085 213.9
[M]- 415.38195 213.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe